(4-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 610574
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: N1(Cc2cocc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1cocc1
• InChI: InChI=1S/C17H21NO2/c19-12-15-3-1-14(2-4-15)9-16-5-7-18(10-16)11-17-6-8-20-13-17/h1-4,6,8,13,16,19H,5,7,9-12H2
• InChIKey: GCVOVORMBJVVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(3-furylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.63058597
• LogD (pH = 7.4): 0.88937515
• Log P: 2.6366813
• 摩尔折射率: 80.6386 cm^3
• 极化性: 31.011913 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.05
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5